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Update sumk_dft_transport.py

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inverse_mass as second derivative of Wannier Hamiltonian
This commit is contained in:
Germán Blesio 2023-10-04 13:55:56 +02:00 committed by Alexander Hampel
parent 969cc54fdd
commit 3f58f5eb9b
1 changed files with 12 additions and 7 deletions
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python/triqs_dft_tools/sumk_dft_transport.py
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@ -336,13 +336,18 @@ def recompute_w90_input_on_different_mesh(sum_k, seedname, nk_optics, pathname='
velocities_k = (Hw_alpha + 1j * c_Hw_Aw_alpha) / HARTREETOEV / BOHRTOANG
if calc_inverse_mass:
V_dot_D = numpy.einsum('kmnab, knoab -> kmoab', dataK.Xbar('Ham', 1)
[:, :, :, :, None], dataK.D_H[:, :, :, None, :])
V_dot_D_dagger = V_dot_D.conj().transpose(0, 2, 1, 3, 4)
V_curly = numpy.einsum('knnab -> knab', V_dot_D + V_dot_D_dagger)
del2E_H_diag = numpy.einsum('knnab->knab', dataK.Xbar('Ham', 2)).real
inverse_mass = del2E_H_diag + V_curly
# in the band basis
# ToDo: change units of inverse_mass consistently
if oc_basis == 'h':
inverse_mass = dataK.Xbar('Ham', 2)
# in the orbital basis
elif oc_basis == 'w':
Hw_alphabeta_R = dataK.Ham_R.copy()
for i in range(2):
shape_cR = numpy.shape(dataK.cRvec_wcc)
Hw_alphabeta_R = 1j * Hw_alphabeta_R.reshape((Hw_alphabeta_R.shape) + (1, )) * dataK.cRvec_wcc.reshape(
(shape_cR[0], shape_cR[1], dataK.system.nRvec) + (1, ) * len(Hw_alphabeta_R.shape[3:]) + (3, ))
inverse_mass = dataK.fft_R_to_k(Hw_alphabeta_R, hermitean=False)[dataK.select_K]
# read in rest from dataK
cell_volume = dataK.cell_volume / BOHRTOANG ** 3
kpts = dataK.kpoints_all